CID 107056

1h-imidazolium, 4,5-dihydro-1-(2-hydroxyethyl)-3-(2-hydroxy-3-sulfopropyl)-2-undecyl-, inner salt, sodium salt (1:1)

Structural Information

Molecular Formula
C19H39N2O5S
SMILES
CCCCCCCCCCCC1=[N+](CCN1CC(CS(=O)(=O)O)O)CCO
InChI
InChI=1S/C19H38N2O5S/c1-2-3-4-5-6-7-8-9-10-11-19-20(14-15-22)12-13-21(19)16-18(23)17-27(24,25)26/h18,22-23H,2-17H2,1H3/p+1
InChIKey
UYSSRRBVNUMQSN-UHFFFAOYSA-O
Compound name
2-hydroxy-3-[3-(2-hydroxyethyl)-2-undecyl-4,5-dihydroimidazol-3-ium-1-yl]propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

65
Patents

407.25797 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.26525 200.0
[M+Na]+ 430.24719 202.0
[M-H]- 406.25069 195.6
[M+NH4]+ 425.29179 208.2
[M+K]+ 446.22113 191.6
[M+H-H2O]+ 390.25523 195.3
[M+HCOO]- 452.25617 206.9
[M+CH3COO]- 466.27182 207.8
[M+Na-2H]- 428.23264 198.0
[M]+ 407.25742 203.9
[M]- 407.25852 203.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.